1,4-Bis(4-bromophenyl)-1,4-butanedione - CAS 2461-83-8

Catalog:	BB073180
Product Name:	1,4-Bis(4-bromophenyl)-1,4-butanedione
CAS:	2461-83-8
Synonyms:	1,2-Bis(4-bromobenzoyl)ethane; 1,4-Bis(p-bromophenyl)-1,4-butanedione; NSC 222

Technical Data

Computed Properties

IUPAC Name:	1,4-bis(4-bromophenyl)butane-1,4-dione
Description:	Used in the preparation of Furamidine (F863600) an antimicrobial and antiparasitic agent.
Molecular Weight:	396.07
Molecular Formula:	C16H12Br2O2
Canonical SMILES:	C1=CC(=CC=C1C(=O)CCC(=O)C2=CC=C(C=C2)Br)Br
InChI:	InChI=1S/C16H12Br2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChI Key:	VOJRFGKKQMVGPH-UHFFFAOYSA-N
Solubility:	Dichloromethane, Methanol
Appearance:	White Solid
Storage:	-20°C Freezer
References:	Das, B.P. & Boykin, D.W., J. Med. Chem., 20, 531 (1977).

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Complexity:	306
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	395.91836
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	393.9204
Rotatable Bond Count:	5
Topological Polar Surface Area:	34.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.2